butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane

C53H76 — CID 143139325

IUPACbutane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane
SMILESC=C/C=C(\C=C/C)c1cccc(-c2c3ccccc3c(-c3ccc(C(C)(C)CC)cc3)c3ccccc23)c1CC.CC.CC.CC.CCC.CCCC
InChIInChI=1S/C40H40.C4H10.C3H8.3C2H6/c1-7-16-28(17-8-2)32-22-15-23-33(31(32)9-3)39-36-20-13-11-18-34(36)38(35-19-12-14-21-37(35)39)29-24-26-30(27-25-29)40(5,6)10-4;1-3-4-2;1-3-2;3*1-2/h7-8,11-27H,1,9-10H2,2-6H3;3-4H2,1-2H3;3H2,1-2H3;3*1-2H3/b17-8-,28-16+;;;;;
InChIKeySGNOZRYBPUGVQP-FEIOWFERSA-N
MW713.19 g/mol
LogP18.02
Rot. Bonds9

About butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane

butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane (PubChem CID 143139325) has the molecular formula C53H76 and a molecular weight of 713.19 g/mol. Its IUPAC name is butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane.

Molecular Properties

Compound Namebutane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane
PubChem CID143139325
Molecular FormulaC53H76
Molecular Weight713.19 g/mol
Exact Mass712.59
IUPAC Namebutane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane
SMILESC=C/C=C(\C=C/C)c1cccc(-c2c3ccccc3c(-c3ccc(C(C)(C)CC)cc3)c3ccccc23)c1CC.CC.CC.CC.CCC.CCCC
InChIInChI=1S/C40H40.C4H10.C3H8.3C2H6/c1-7-16-28(17-8-2)32-22-15-23-33(31(32)9-3)39-36-20-13-11-18-34(36)38(35-19-12-14-21-37(35)39)29-24-26-30(27-25-29)40(5,6)10-4;1-3-4-2;1-3-2;3*1-2/h7-8,11-27H,1,9-10H2,2-6H3;3-4H2,1-2H3;3H2,1-2H3;3*1-2H3/b17-8-,28-16+;;;;;
InChIKeySGNOZRYBPUGVQP-FEIOWFERSA-N
XLogP18.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.19
LogP ≤ 518.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane?
The IUPAC name of butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane (CID 143139325) is butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane.
What is the SMILES notation for butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane?
The canonical SMILES for butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane is C=C/C=C(\C=C/C)c1cccc(-c2c3ccccc3c(-c3ccc(C(C)(C)CC)cc3)c3ccccc23)c1CC.CC.CC.CC.CCC.CCCC.
What is the InChIKey of butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane?
The InChIKey is SGNOZRYBPUGVQP-FEIOWFERSA-N. The full InChI is InChI=1S/C40H40.C4H10.C3H8.3C2H6/c1-7-16-28(17-8-2)32-22-15-23-33(31(32)9-3)39-36-20-13-11-18-34(36)38(35-19-12-14-21-37(35)39)29-24-26-30(27-25-29)40(5,6)10-4;1-3-4-2;1-3-2;3*1-2/h7-8,11-27H,1,9-10H2,2-6H3;3-4H2,1-2H3;3H2,1-2H3;3*1-2H3/b17-8-,28-16+;;;;;.
What are the key properties of butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane?
butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane has a molecular weight of 713.19 g/mol, XLogP of 18.02, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;9-[2-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-10-[4-(2-methylbutan-2-yl)phenyl]anthracene;propane is sourced from PubChem (CID 143139325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).